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Adsorption mineralization of gold is an important mineralization mechanism under epigenetic and low temperature conditions. In this paper, a plane-wave pseudopotential method based on density functional theory (DFT) is used to explore the adsorption mechanism of gold on the surface of pyrite. Among the three surfaces of pyrite, the surface energies of (100), (111), and (210) surfaces are 1.0508, 1.5337, and 1.8255 J∙m², respectively, and the (100) surface is the most stable surface in the thermodynamic state. The adsorption capacities of gold atoms under different surfaces are (210) (−2.68 eV) > (111) (−1.67 eV) > (100) (−0.84 eV). Mulliken analysis indicates that charge transfer occurs after the adsorption of gold atoms onto the surface of pyrite (210), and gold and iron atoms are oxidized with the reduction of sulfur atoms. The density of states (PDOS) analysis shows that the 5d orbital on the Fermi energy level of the iron atom is active and the adsorption capacity is greater than that of the sulfur atom, and adsorption is formed between the gold atom, which leads to the gold being able to be stably deposited on the surface of pyrite (210).